2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate

C5H9F3O4S — CID 18673718

IUPAC2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC(F)(F)F
InChIInChI=1S/C5H9F3O4S/c1-13(9,10)12-3-2-11-4-5(6,7)8/h2-4H2,1H3
InChIKeyPFYXGJVUGOAIPB-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.54
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate

2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate (PubChem CID 18673718) has the molecular formula C5H9F3O4S and a molecular weight of 222.18 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate
PubChem CID18673718
Molecular FormulaC5H9F3O4S
Molecular Weight222.18 g/mol
Exact Mass222.02
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCC(F)(F)F
InChIInChI=1S/C5H9F3O4S/c1-13(9,10)12-3-2-11-4-5(6,7)8/h2-4H2,1H3
InChIKeyPFYXGJVUGOAIPB-UHFFFAOYSA-N
XLogP0.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Methoxyethoxy)ethyl methanesulfonate
CID 3815654
2,2,2-Trifluoroethane sulfonyl-monomethoxypolyethylene glycol
CID 3081694
2-Ethoxyethyl methanesulfonate
CID 15067105
2-(2-(2-Methoxyethoxy)ethoxy)ethyl 2,2,2-trifluoroethane-1-sulfonate
CID 170900580
2-Ethoxyethyl triflate
CID 16050164
2-Methoxyethoxy trifluoromethanesulfonate
CID 19010437
2-[2-(Difluoromethoxy)ethoxy]ethyl methanesulfonate
CID 19828982
2-(2-(2-(Pentafluoroethoxy)tetrafluoroethoxy)-2,2-difluoroethoxy)ethyl methane sulfonate
CID 21225292
Triethyloxidanium;trifluoromethanesulfonate
CID 21687948
2-Methoxyethyl trifluoromethanesulfonate
CID 22273493
Lithium;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;trifluoromethanesulfonate
CID 23717802
(2-Butoxy-1,2,2-trifluoroethyl) trifluoromethanesulfonate
CID 53687659

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate (CID 18673718) is 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate?
The InChIKey is PFYXGJVUGOAIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O4S/c1-13(9,10)12-3-2-11-4-5(6,7)8/h2-4H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate?
2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate has a molecular weight of 222.18 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl methanesulfonate is sourced from PubChem (CID 18673718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).